6-fluoro-2-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 638803
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c12c(nc(cc1O)CN1CCN(CC3OCCC3)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C19H24FN3O2/c20-14-3-4-18-17(10-14)19(24)11-15(21-18)12-22-5-7-23(8-6-22)13-16-2-1-9-25-16/h3-4,10-11,16H,1-2,5-9,12-13H2,(H,21,24)
• InChIKey: NBMSHZPTQQLKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.026433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08364588
• LogD (pH = 7.4): 1.6408182
• Log P: 2.2586143
• 摩尔折射率: 94.5019 cm^3
• 极化性: 37.89312 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.77
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4